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KEYORGANICS-ZINC02582794

 MMsINC code: MMs02111092
Type: Neutral
Formula: C18H21FN4O
SMILES:   Fc1cc(NC(=O)CN2CCN(CC2)c2ncccc2)c(cc1)C
InChI:   InChI=1/C18H21FN4O/c1-14-5-6-15(19)12-16(14)21-18(24)13-22-8-10-23(11-9-22)17-4-2-3-7-20-17/h2-7,12H,8-11,13H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.391 g/mol  logS: -2.86402  SlogP: 2.28982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030495  Sterimol/B1: 2.89779  Sterimol/B2: 3.30052  Sterimol/B3: 3.52582
  Sterimol/B4: 6.91136  Sterimol/L: 18.3315 
 
 Surface and Volume Properties
  Accessible surface: 585.729  Positive charged surface: 404.776  Negative charged surface: 180.953  Volume: 314
  Hydrophobic surface: 534.704  Hydrophilic surface: 51.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02111093
KEYORGANICS-ZINC02582794